2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide

C34H38N6O3 — CID 134166188

IUPAC2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
SMILESCC#CC(=O)N1CCC(CC(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1
InChIInChI=1S/C34H38N6O3/c1-3-8-33(42)40-16-12-25(13-17-40)21-32(41)36-28-19-26-20-29(23-28)37-34-35-14-11-31(38-34)27-9-7-10-30(22-27)43-18-6-4-5-15-39(2)24-26/h4-5,7,9-11,14,19-20,22-23,25H,6,12-13,15-18,21,24H2,1-2H3,(H,36,41)(H,35,37,38)/b5-4-
InChIKeyDYNPCJKMTIGQAF-PLNGDYQASA-N
MW578.72 g/mol
LogP5.25
Rot. Bonds3

About 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide

2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide (PubChem CID 134166188) has the molecular formula C34H38N6O3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide.

Molecular Properties

Compound Name2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
PubChem CID134166188
Molecular FormulaC34H38N6O3
Molecular Weight578.72 g/mol
Exact Mass578.30
IUPAC Name2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
SMILESCC#CC(=O)N1CCC(CC(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1
InChIInChI=1S/C34H38N6O3/c1-3-8-33(42)40-16-12-25(13-17-40)21-32(41)36-28-19-26-20-29(23-28)37-34-35-14-11-31(38-34)27-9-7-10-30(22-27)43-18-6-4-5-15-39(2)24-26/h4-5,7,9-11,14,19-20,22-23,25H,6,12-13,15-18,21,24H2,1-2H3,(H,36,41)(H,35,37,38)/b5-4-
InChIKeyDYNPCJKMTIGQAF-PLNGDYQASA-N
XLogP5.25
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The IUPAC name of 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide (CID 134166188) is 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide.
What is the SMILES notation for 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The canonical SMILES for 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide is CC#CC(=O)N1CCC(CC(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)CC1.
What is the InChIKey of 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The InChIKey is DYNPCJKMTIGQAF-PLNGDYQASA-N. The full InChI is InChI=1S/C34H38N6O3/c1-3-8-33(42)40-16-12-25(13-17-40)21-32(41)36-28-19-26-20-29(23-28)37-34-35-14-11-31(38-34)27-9-7-10-30(22-27)43-18-6-4-5-15-39(2)24-26/h4-5,7,9-11,14,19-20,22-23,25H,6,12-13,15-18,21,24H2,1-2H3,(H,36,41)(H,35,37,38)/b5-4-.
What are the key properties of 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide has a molecular weight of 578.72 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-2-ynoylpiperidin-4-yl)-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide is sourced from PubChem (CID 134166188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).